N-benzyl-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 400672
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O1CCN(CC1)CC1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C21H27N7O2/c1-2-4-16(5-3-1)14-22-20-21(24-19-18(23-20)25-30-26-19)28-8-6-17(7-9-28)15-27-10-12-29-13-11-27/h1-5,17H,6-15H2,(H,22,23,25)
• InChIKey: GCAYCQQTYOZWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-benzyl-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-benzyl-6-[4-(4-morpholinylmethyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.732777
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.18598264
• LogD (pH = 7.4): 1.5803263
• Log P: 2.3010492
• 摩尔折射率: 120.1722 cm^3
• 极化性: 42.775375 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.61
• LOG S: -3.92
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6